Flemingin A
PubChem CID: 15559270
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| Compound Synonyms | Flemingin A, 18296-58-7, (E)-1-[5,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one, CHEMBL3338396, LMPK12120131 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CC=CCCCC)C=CccO6)cO)ccc6O))C=O)/C=C/cccccc6O)))))))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[5,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Inchi Key | TWPVTOUKFXVBKI-ZHACJKMWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | flemingin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Flemingin A |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H26O5/c1-16(2)7-6-13-25(3)14-12-18-23(29)19(15-22(28)24(18)30-25)21(27)11-10-17-8-4-5-9-20(17)26/h4-5,7-12,14-15,26,28-29H,6,13H2,1-3H3/b11-10+ |
| Smiles | CC(=CCCC1(C=CC2=C(C(=CC(=C2O1)O)C(=O)/C=C/C3=CC=CC=C3O)O)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Grahamiana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Flemingia Bracteata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Flemingia Chappar (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Flemingia Congesta (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Flemingia Grahamiana (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Flemingia Nana (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Flemingia Paniculata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Flemingia Procumbens (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Flemingia Prostrata (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Flemingia Rhodocarpa (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Flemingia Stricta (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Flemingia Strobilifera (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Flemingia Tuberosa (Plant) Rel Props:Reference: